(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C64H80F12N8O12 — CID 154696035

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C64H80F12N8O12/c1-33(2)23-43-57(89)93-37(9)53(85)79(11)46(26-36(7)8)60(92)96-48(28-40-17-21-42(22-18-40)32-84-52(64(74,75)76)30-50(78-84)62(68,69)70)56(88)82(14)44(24-34(3)4)58(90)94-38(10)54(86)80(12)45(25-35(5)6)59(91)95-47(55(87)81(43)13)27-39-15-19-41(20-16-39)31-83-51(63(71,72)73)29-49(77-83)61(65,66)67/h15-22,29-30,33-38,43-48H,23-28,31-32H2,1-14H3/t37-,38-,43+,44+,45+,46+,47-,48-/m1/s1
InChIKeyDCEYRXIQULMIKA-WOATZTHASA-N
MW1381.36 g/mol
LogP10.23
Rot. Bonds16

About (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 154696035) has the molecular formula C64H80F12N8O12 and a molecular weight of 1381.36 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

Compound Name(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID154696035
Molecular FormulaC64H80F12N8O12
Molecular Weight1381.36 g/mol
Exact Mass1380.57
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C64H80F12N8O12/c1-33(2)23-43-57(89)93-37(9)53(85)79(11)46(26-36(7)8)60(92)96-48(28-40-17-21-42(22-18-40)32-84-52(64(74,75)76)30-50(78-84)62(68,69)70)56(88)82(14)44(24-34(3)4)58(90)94-38(10)54(86)80(12)45(25-35(5)6)59(91)95-47(55(87)81(43)13)27-39-15-19-41(20-16-39)31-83-51(63(71,72)73)29-49(77-83)61(65,66)67/h15-22,29-30,33-38,43-48H,23-28,31-32H2,1-14H3/t37-,38-,43+,44+,45+,46+,47-,48-/m1/s1
InChIKeyDCEYRXIQULMIKA-WOATZTHASA-N
XLogP10.23
TPSA222.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.36
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 154696035) is (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.
What is the SMILES notation for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The canonical SMILES for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3nc(C(F)(F)F)cc3C(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.
What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is DCEYRXIQULMIKA-WOATZTHASA-N. The full InChI is InChI=1S/C64H80F12N8O12/c1-33(2)23-43-57(89)93-37(9)53(85)79(11)46(26-36(7)8)60(92)96-48(28-40-17-21-42(22-18-40)32-84-52(64(74,75)76)30-50(78-84)62(68,69)70)56(88)82(14)44(24-34(3)4)58(90)94-38(10)54(86)80(12)45(25-35(5)6)59(91)95-47(55(87)81(43)13)27-39-15-19-41(20-16-39)31-83-51(63(71,72)73)29-49(77-83)61(65,66)67/h15-22,29-30,33-38,43-48H,23-28,31-32H2,1-14H3/t37-,38-,43+,44+,45+,46+,47-,48-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
(3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 1381.36 g/mol, XLogP of 10.23, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R,21S,24R)-6,18-bis[[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]-4,10,12,16,22,24-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 154696035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).